USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 177:sc= -3.43! (180deg=-3.49!) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= -2.49! (180deg=-2.83!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.330 1.904 2.687 1.00 0.00 N ATOM 2 CA LYS A 1 -0.005 1.455 3.158 1.00 0.00 C ATOM 3 C LYS A 1 0.122 0.346 4.195 1.00 0.00 C ATOM 4 O LYS A 1 1.155 -0.318 4.284 1.00 0.00 O ATOM 5 CB LYS A 1 -0.809 0.958 1.952 1.00 0.00 C ATOM 6 CG LYS A 1 -1.290 2.073 1.036 1.00 0.00 C ATOM 7 CD LYS A 1 -2.688 2.542 1.411 1.00 0.00 C ATOM 8 CE LYS A 1 -2.760 2.994 2.861 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.854 4.146 3.128 1.00 0.00 N ATOM 0 H1 LYS A 1 1.213 2.623 1.945 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.860 2.311 3.484 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.853 1.092 2.302 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.516 2.293 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.194 0.267 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.672 0.395 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.597 2.913 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.288 1.723 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.983 3.364 0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.400 1.733 1.246 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.785 3.274 3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.493 2.163 3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.842 4.349 4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.892 3.912 2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.195 4.983 2.613 1.00 0.00 H new ATOM 25 N TRP A 2 -0.936 0.153 4.982 1.00 0.00 N ATOM 26 CA TRP A 2 -0.941 -0.883 6.022 1.00 0.00 C ATOM 27 C TRP A 2 -0.360 -2.192 5.497 1.00 0.00 C ATOM 28 O TRP A 2 0.361 -2.894 6.205 1.00 0.00 O ATOM 29 CB TRP A 2 -2.360 -1.121 6.570 1.00 0.00 C ATOM 30 CG TRP A 2 -3.459 -0.601 5.690 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.037 0.634 5.749 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.113 -1.300 4.624 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.008 0.748 4.785 1.00 0.00 N ATOM 34 CE2 TRP A 2 -5.075 -0.426 4.081 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.979 -2.578 4.075 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.897 -0.790 3.018 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.798 -2.937 3.018 1.00 0.00 C ATOM 38 CH2 TRP A 2 -5.744 -2.045 2.501 1.00 0.00 C ATOM 0 H TRP A 2 -1.798 0.696 4.922 1.00 0.00 H new ATOM 0 HA TRP A 2 -0.312 -0.524 6.837 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.505 -2.191 6.718 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.442 -0.650 7.550 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.769 1.409 6.452 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.586 1.572 4.620 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.251 -3.272 4.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.629 -0.105 2.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.705 -3.922 2.585 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.367 -2.356 1.675 1.00 0.00 H new ATOM 49 N CYS A 3 -0.674 -2.498 4.248 1.00 0.00 N ATOM 50 CA CYS A 3 -0.186 -3.711 3.595 1.00 0.00 C ATOM 51 C CYS A 3 -0.758 -3.831 2.189 1.00 0.00 C ATOM 52 O CYS A 3 -1.975 -3.837 2.001 1.00 0.00 O ATOM 53 CB CYS A 3 -0.542 -4.956 4.410 1.00 0.00 C ATOM 54 SG CYS A 3 0.690 -6.295 4.289 1.00 0.00 S ATOM 0 H CYS A 3 -1.271 -1.919 3.658 1.00 0.00 H new ATOM 0 HA CYS A 3 0.900 -3.639 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.655 -4.673 5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.508 -5.333 4.075 1.00 0.00 H new ATOM 59 N PHE A 4 0.128 -3.916 1.199 1.00 0.00 N ATOM 60 CA PHE A 4 -0.285 -4.022 -0.192 1.00 0.00 C ATOM 61 C PHE A 4 -1.225 -2.878 -0.544 1.00 0.00 C ATOM 62 O PHE A 4 -1.327 -1.904 0.201 1.00 0.00 O ATOM 63 CB PHE A 4 -0.962 -5.370 -0.449 1.00 0.00 C ATOM 64 CG PHE A 4 -0.285 -6.186 -1.514 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.109 -5.600 -2.706 1.00 0.00 C ATOM 66 CD2 PHE A 4 -0.041 -7.537 -1.321 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.734 -6.347 -3.688 1.00 0.00 C ATOM 68 CE2 PHE A 4 0.584 -8.288 -2.299 1.00 0.00 C ATOM 69 CZ PHE A 4 0.971 -7.692 -3.483 1.00 0.00 C ATOM 0 H PHE A 4 1.138 -3.913 1.339 1.00 0.00 H new ATOM 0 HA PHE A 4 0.599 -3.958 -0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.980 -5.941 0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.999 -5.198 -0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.074 -4.548 -2.870 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.342 -8.008 -0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.036 -5.879 -4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.769 -9.340 -2.137 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.459 -8.277 -4.248 1.00 0.00 H new ATOM 79 N ARG A 5 -1.920 -2.998 -1.671 1.00 0.00 N ATOM 80 CA ARG A 5 -2.858 -1.963 -2.099 1.00 0.00 C ATOM 81 C ARG A 5 -2.232 -0.578 -1.940 1.00 0.00 C ATOM 82 O ARG A 5 -2.889 0.369 -1.510 1.00 0.00 O ATOM 83 CB ARG A 5 -4.163 -2.045 -1.288 1.00 0.00 C ATOM 84 CG ARG A 5 -4.292 -3.294 -0.422 1.00 0.00 C ATOM 85 CD ARG A 5 -4.747 -4.498 -1.235 1.00 0.00 C ATOM 86 NE ARG A 5 -3.995 -4.637 -2.483 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.285 -5.717 -2.813 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.219 -6.763 -1.996 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.639 -5.751 -3.970 1.00 0.00 N ATOM 0 H ARG A 5 -1.853 -3.797 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.090 -2.128 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.234 -1.166 -0.648 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.007 -2.007 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.332 -3.513 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.004 -3.108 0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.629 -5.403 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.809 -4.402 -1.461 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.015 -3.859 -3.142 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.715 -6.746 -1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.673 -7.583 -2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.686 -4.953 -4.604 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.095 -6.575 -4.226 1.00 0.00 H new ATOM 103 N VAL A 6 -0.947 -0.486 -2.276 1.00 0.00 N ATOM 104 CA VAL A 6 -0.196 0.760 -2.166 1.00 0.00 C ATOM 105 C VAL A 6 -1.009 1.970 -2.612 1.00 0.00 C ATOM 106 O VAL A 6 -2.027 1.841 -3.290 1.00 0.00 O ATOM 107 CB VAL A 6 1.103 0.696 -2.991 1.00 0.00 C ATOM 108 CG1 VAL A 6 2.023 -0.389 -2.452 1.00 0.00 C ATOM 109 CG2 VAL A 6 0.791 0.459 -4.461 1.00 0.00 C ATOM 0 H VAL A 6 -0.400 -1.270 -2.631 1.00 0.00 H new ATOM 0 HA VAL A 6 0.043 0.879 -1.109 1.00 0.00 H new ATOM 0 HB VAL A 6 1.616 1.653 -2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.936 -0.420 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.273 -0.171 -1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.520 -1.354 -2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.721 0.417 -5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.255 -0.484 -4.572 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.173 1.274 -4.838 1.00 0.00 H new ATOM 119 N CYS A 7 -0.543 3.148 -2.208 1.00 0.00 N ATOM 120 CA CYS A 7 -1.198 4.408 -2.536 1.00 0.00 C ATOM 121 C CYS A 7 -2.463 4.589 -1.714 1.00 0.00 C ATOM 122 O CYS A 7 -3.168 3.622 -1.428 1.00 0.00 O ATOM 123 CB CYS A 7 -1.496 4.506 -4.035 1.00 0.00 C ATOM 124 SG CYS A 7 -0.396 5.658 -4.921 1.00 0.00 S ATOM 0 H CYS A 7 0.300 3.255 -1.644 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.512 5.217 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.406 3.515 -4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.529 4.825 -4.172 1.00 0.00 H new ATOM 129 N TYR A 8 -2.721 5.841 -1.318 1.00 0.00 N ATOM 130 CA TYR A 8 -3.883 6.195 -0.498 1.00 0.00 C ATOM 131 C TYR A 8 -3.473 6.279 0.972 1.00 0.00 C ATOM 132 O TYR A 8 -2.336 5.952 1.324 1.00 0.00 O ATOM 133 CB TYR A 8 -5.023 5.179 -0.671 1.00 0.00 C ATOM 134 CG TYR A 8 -6.361 5.658 -0.153 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.099 6.609 -0.847 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.882 5.160 1.035 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.321 7.049 -0.371 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.101 5.593 1.516 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.817 6.538 0.811 1.00 0.00 C ATOM 140 OH TYR A 8 -10.033 6.974 1.287 1.00 0.00 O ATOM 0 H TYR A 8 -2.129 6.637 -1.558 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.249 7.167 -0.830 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.121 4.936 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.755 4.257 -0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.713 7.011 -1.772 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.324 4.422 1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.884 7.788 -0.921 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.492 5.194 2.440 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.238 6.515 2.128 1.00 0.00 H new ATOM 150 N ARG A 9 -4.404 6.725 1.819 1.00 0.00 N ATOM 151 CA ARG A 9 -4.161 6.857 3.257 1.00 0.00 C ATOM 152 C ARG A 9 -2.728 7.283 3.557 1.00 0.00 C ATOM 153 O ARG A 9 -2.127 6.827 4.530 1.00 0.00 O ATOM 154 CB ARG A 9 -4.479 5.535 3.966 1.00 0.00 C ATOM 155 CG ARG A 9 -5.444 5.681 5.131 1.00 0.00 C ATOM 156 CD ARG A 9 -6.739 6.361 4.711 1.00 0.00 C ATOM 157 NE ARG A 9 -7.119 7.429 5.632 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.509 7.220 6.888 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.581 5.985 7.372 1.00 0.00 N ATOM 160 NH2 ARG A 9 -7.831 8.247 7.662 1.00 0.00 N ATOM 0 H ARG A 9 -5.342 7.003 1.529 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.820 7.640 3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.901 4.837 3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.550 5.095 4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.667 4.697 5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.971 6.259 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.624 6.771 3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.538 5.621 4.664 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.084 8.391 5.294 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.337 5.190 6.781 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.880 5.831 8.335 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.780 9.198 7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.130 8.087 8.624 1.00 0.00 H new ATOM 174 N GLY A 10 -2.189 8.160 2.721 1.00 0.00 N ATOM 175 CA GLY A 10 -0.833 8.629 2.924 1.00 0.00 C ATOM 176 C GLY A 10 -0.164 9.098 1.646 1.00 0.00 C ATOM 177 O GLY A 10 0.099 10.289 1.481 1.00 0.00 O ATOM 0 H GLY A 10 -2.664 8.554 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.843 9.448 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.240 7.827 3.363 1.00 0.00 H new ATOM 181 N ILE A 11 0.122 8.164 0.742 1.00 0.00 N ATOM 182 CA ILE A 11 0.778 8.505 -0.525 1.00 0.00 C ATOM 183 C ILE A 11 0.847 7.298 -1.466 1.00 0.00 C ATOM 184 O ILE A 11 -0.057 7.088 -2.273 1.00 0.00 O ATOM 185 CB ILE A 11 2.209 9.084 -0.319 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.736 8.852 1.108 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.221 10.571 -0.642 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.695 7.407 1.568 1.00 0.00 C ATOM 0 H ILE A 11 -0.087 7.172 0.858 1.00 0.00 H new ATOM 0 HA ILE A 11 0.161 9.279 -0.981 1.00 0.00 H new ATOM 0 HB ILE A 11 2.874 8.553 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.764 9.209 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.151 9.457 1.800 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.226 10.967 -0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.920 10.721 -1.679 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.526 11.092 0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.085 7.337 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.666 7.048 1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.305 6.796 0.903 1.00 0.00 H new ATOM 200 N CYS A 12 1.923 6.511 -1.361 1.00 0.00 N ATOM 201 CA CYS A 12 2.106 5.326 -2.195 1.00 0.00 C ATOM 202 C CYS A 12 3.252 4.477 -1.663 1.00 0.00 C ATOM 203 O CYS A 12 4.387 4.942 -1.566 1.00 0.00 O ATOM 204 CB CYS A 12 2.381 5.708 -3.652 1.00 0.00 C ATOM 205 SG CYS A 12 1.417 4.743 -4.867 1.00 0.00 S ATOM 0 H CYS A 12 2.683 6.678 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 12 1.181 4.750 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.161 6.767 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.443 5.575 -3.858 1.00 0.00 H new ATOM 210 N TYR A 13 2.949 3.232 -1.321 1.00 0.00 N ATOM 211 CA TYR A 13 3.956 2.325 -0.803 1.00 0.00 C ATOM 212 C TYR A 13 4.443 1.392 -1.899 1.00 0.00 C ATOM 213 O TYR A 13 3.933 1.410 -3.019 1.00 0.00 O ATOM 214 CB TYR A 13 3.395 1.521 0.370 1.00 0.00 C ATOM 215 CG TYR A 13 4.184 1.697 1.645 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.031 2.833 2.427 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.087 0.728 2.061 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.755 3.001 3.592 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.816 0.887 3.225 1.00 0.00 C ATOM 220 CZ TYR A 13 5.647 2.024 3.987 1.00 0.00 C ATOM 221 OH TYR A 13 6.369 2.185 5.145 1.00 0.00 O ATOM 0 H TYR A 13 2.014 2.830 -1.394 1.00 0.00 H new ATOM 0 HA TYR A 13 4.802 2.913 -0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.362 1.820 0.546 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.380 0.464 0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.334 3.599 2.120 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.222 -0.163 1.466 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.624 3.891 4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.515 0.124 3.536 1.00 0.00 H new ATOM 0 HH TYR A 13 6.950 1.407 5.279 1.00 0.00 H new ATOM 231 N ARG A 14 5.436 0.579 -1.572 1.00 0.00 N ATOM 232 CA ARG A 14 5.995 -0.360 -2.533 1.00 0.00 C ATOM 233 C ARG A 14 6.551 -1.591 -1.821 1.00 0.00 C ATOM 234 O ARG A 14 7.460 -2.252 -2.321 1.00 0.00 O ATOM 235 CB ARG A 14 7.095 0.309 -3.368 1.00 0.00 C ATOM 236 CG ARG A 14 6.960 1.829 -3.490 1.00 0.00 C ATOM 237 CD ARG A 14 7.420 2.545 -2.226 1.00 0.00 C ATOM 238 NE ARG A 14 8.563 1.886 -1.597 1.00 0.00 N ATOM 239 CZ ARG A 14 9.790 1.876 -2.114 1.00 0.00 C ATOM 240 NH1 ARG A 14 10.039 2.492 -3.264 1.00 0.00 N ATOM 241 NH2 ARG A 14 10.773 1.248 -1.480 1.00 0.00 N ATOM 0 H ARG A 14 5.871 0.550 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 14 5.195 -0.676 -3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.063 0.077 -2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.090 -0.125 -4.368 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.548 2.178 -4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.921 2.086 -3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.686 3.573 -2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.594 2.590 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 14 8.412 1.406 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.288 2.976 -3.756 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.981 2.481 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.588 0.773 -0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.713 1.241 -1.876 1.00 0.00 H new ATOM 255 N ARG A 15 5.994 -1.893 -0.646 1.00 0.00 N ATOM 256 CA ARG A 15 6.428 -3.045 0.144 1.00 0.00 C ATOM 257 C ARG A 15 5.800 -3.018 1.537 1.00 0.00 C ATOM 258 O ARG A 15 5.972 -2.056 2.284 1.00 0.00 O ATOM 259 CB ARG A 15 7.954 -3.065 0.272 1.00 0.00 C ATOM 260 CG ARG A 15 8.628 -4.069 -0.651 1.00 0.00 C ATOM 261 CD ARG A 15 9.062 -5.317 0.102 1.00 0.00 C ATOM 262 NE ARG A 15 8.690 -6.540 -0.606 1.00 0.00 N ATOM 263 CZ ARG A 15 9.239 -7.729 -0.372 1.00 0.00 C ATOM 264 NH1 ARG A 15 10.185 -7.861 0.551 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.843 -8.789 -1.062 1.00 0.00 N ATOM 0 H ARG A 15 5.240 -1.354 -0.221 1.00 0.00 H new ATOM 0 HA ARG A 15 6.099 -3.946 -0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.342 -2.069 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.221 -3.296 1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.942 -4.346 -1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.496 -3.607 -1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.142 -5.296 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.608 -5.319 1.093 1.00 0.00 H new ATOM 0 HE ARG A 15 7.966 -6.478 -1.322 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.494 -7.048 1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.602 -8.775 0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.117 -8.693 -1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.264 -9.701 -0.883 1.00 0.00 H new ATOM 279 N CYS A 16 5.075 -4.079 1.884 1.00 0.00 N ATOM 280 CA CYS A 16 4.434 -4.163 3.191 1.00 0.00 C ATOM 281 C CYS A 16 5.448 -4.535 4.270 1.00 0.00 C ATOM 282 O CYS A 16 5.355 -5.595 4.888 1.00 0.00 O ATOM 283 CB CYS A 16 3.292 -5.185 3.168 1.00 0.00 C ATOM 284 SG CYS A 16 2.444 -5.391 4.770 1.00 0.00 S ATOM 0 H CYS A 16 4.918 -4.887 1.282 1.00 0.00 H new ATOM 0 HA CYS A 16 4.021 -3.182 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.561 -4.880 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.689 -6.150 2.852 1.00 0.00 H new ATOM 289 N ARG A 17 6.417 -3.652 4.490 1.00 0.00 N ATOM 290 CA ARG A 17 7.451 -3.882 5.494 1.00 0.00 C ATOM 291 C ARG A 17 8.432 -2.716 5.540 1.00 0.00 C ATOM 292 O ARG A 17 8.178 -1.761 6.305 1.00 0.00 O ATOM 293 CB ARG A 17 8.201 -5.183 5.202 1.00 0.00 C ATOM 294 CG ARG A 17 8.576 -5.355 3.738 1.00 0.00 C ATOM 295 CD ARG A 17 8.818 -6.816 3.393 1.00 0.00 C ATOM 296 NE ARG A 17 7.716 -7.670 3.829 1.00 0.00 N ATOM 297 CZ ARG A 17 6.568 -7.795 3.168 1.00 0.00 C ATOM 298 NH1 ARG A 17 6.368 -7.124 2.040 1.00 0.00 N ATOM 299 NH2 ARG A 17 5.616 -8.591 3.636 1.00 0.00 N ATOM 300 OXT ARG A 17 9.445 -2.766 4.812 1.00 0.00 O ATOM 0 H ARG A 17 6.508 -2.770 3.986 1.00 0.00 H new ATOM 0 HA ARG A 17 6.964 -3.964 6.466 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.108 -5.213 5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.583 -6.026 5.511 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.780 -4.958 3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.473 -4.775 3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.951 -6.917 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.744 -7.151 3.861 1.00 0.00 H new ATOM 0 HE ARG A 17 7.834 -8.202 4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.096 -6.509 1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.486 -7.223 1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.764 -9.108 4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.736 -8.686 3.129 1.00 0.00 H new TER 314 ARG A 17